N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide

C14H15N3O3 — CID 76932654

IUPACN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)NCc2cccc(C(N)=NO)c2)o1
InChIInChI=1S/C14H15N3O3/c1-9-5-6-12(20-9)14(18)16-8-10-3-2-4-11(7-10)13(15)17-19/h2-7,19H,8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyWWZBYXQJQNYAGU-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.61
Rot. Bonds4

About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide (PubChem CID 76932654) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
PubChem CID76932654
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)NCc2cccc(C(N)=NO)c2)o1
InChIInChI=1S/C14H15N3O3/c1-9-5-6-12(20-9)14(18)16-8-10-3-2-4-11(7-10)13(15)17-19/h2-7,19H,8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyWWZBYXQJQNYAGU-UHFFFAOYSA-N
XLogP1.61
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 76977810
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,5-dimethylfuran-2-carboxamide
CID 76932906
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-iodobenzamide
CID 76932753
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 107974233
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
CID 79095103
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 107790393
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795

Frequently Asked Questions

What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide (CID 76932654) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)NCc2cccc(C(N)=NO)c2)o1.
What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide?
The InChIKey is WWZBYXQJQNYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-5-6-12(20-9)14(18)16-8-10-3-2-4-11(7-10)13(15)17-19/h2-7,19H,8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide?
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 76932654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).